vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:57:56 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.551 0.581 0.492- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.343 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.475 0.577 0.422- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.564- 5 1.10 56 0.530 0.544 0.460- 5 1.10 57 0.536 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.751 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.494- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.212872690 0.527287600 0.322438960 0.264840100 0.397120430 0.273596440 0.134644270 0.456049860 0.223712500 0.647375340 0.638573960 0.490194230 0.551225040 0.581065180 0.492237730 0.597388210 0.775647280 0.490104720 0.266805540 0.490306270 0.280650930 0.166184810 0.535759310 0.241454400 0.358266320 0.539484740 0.356704400 0.447181770 0.474847820 0.357080890 0.372607160 0.422409150 0.481186870 0.607997200 0.574784490 0.442517180 0.644969310 0.725200140 0.445372350 0.638123310 0.422087260 0.438692350 0.573302640 0.320597760 0.368331690 0.568048400 0.366586030 0.563050730 0.279412660 0.523401750 0.182851480 0.306775420 0.510588660 0.351593830 0.190661070 0.561617610 0.147182200 0.130837350 0.596871170 0.268372060 0.605421220 0.583026000 0.332787730 0.627533940 0.499958790 0.466595740 0.640628710 0.714428030 0.334896260 0.692592870 0.766548350 0.461028830 0.392952730 0.476565720 0.398366700 0.343497040 0.460195470 0.566539910 0.468676670 0.554833440 0.362494110 0.592835140 0.369916420 0.456931380 0.603357140 0.385339040 0.650159850 0.608257010 0.257962330 0.330965230 0.201268280 0.498667700 0.380916280 0.220719790 0.578114920 0.346617020 0.253884390 0.543502560 0.152083120 0.259689430 0.374134330 0.339437220 0.296560870 0.378086830 0.246845210 0.238065130 0.380010470 0.228908410 0.108127840 0.462249070 0.173655490 0.119107500 0.438306760 0.285897540 0.157050870 0.416250810 0.200085470 0.172178040 0.584706920 0.103950130 0.102453970 0.584543060 0.294457540 0.374647980 0.559470190 0.266838240 0.357135170 0.598329270 0.417731610 0.471470030 0.422780360 0.409983080 0.449566140 0.457586550 0.260553190 0.341157240 0.373232000 0.440841560 0.412101630 0.388138660 0.520379640 0.311889090 0.476680180 0.555574990 0.359507480 0.490587580 0.610514110 0.492188900 0.569605240 0.317704920 0.474533850 0.576947250 0.422397660 0.643193810 0.640070370 0.563263390 0.681417650 0.619787080 0.477770470 0.617843520 0.625312700 0.310875340 0.551064100 0.571004400 0.564226080 0.529638380 0.543684620 0.460424760 0.536461990 0.630720090 0.480719040 0.596624180 0.826073020 0.460697080 0.599436960 0.781164740 0.563045660 0.565318180 0.751493820 0.474903860 0.648687300 0.751811150 0.296945380 0.692931390 0.801588740 0.505654990 0.649684430 0.417042000 0.341954950 0.677325180 0.401737820 0.493512270 0.531490270 0.288697660 0.401189560 0.565088080 0.363538470 0.288771920 0.530944180 0.415985470 0.569645720 0.550943890 0.297139270 0.575070930 0.609925090 0.433960550 0.665253150 0.630395370 0.356222610 0.663428300 0.632880830 0.269055100 0.286776250 0.617808350 0.220222540 0.372214930 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21287269 0.52728760 0.32243896 0.26484010 0.39712043 0.27359644 0.13464427 0.45604986 0.22371250 0.64737534 0.63857396 0.49019423 0.55122504 0.58106518 0.49223773 0.59738821 0.77564728 0.49010472 0.26680554 0.49030627 0.28065093 0.16618481 0.53575931 0.24145440 0.35826632 0.53948474 0.35670440 0.44718177 0.47484782 0.35708089 0.37260716 0.42240915 0.48118687 0.60799720 0.57478449 0.44251718 0.64496931 0.72520014 0.44537235 0.63812331 0.42208726 0.43869235 0.57330264 0.32059776 0.36833169 0.56804840 0.36658603 0.56305073 0.27941266 0.52340175 0.18285148 0.30677542 0.51058866 0.35159383 0.19066107 0.56161761 0.14718220 0.13083735 0.59687117 0.26837206 0.60542122 0.58302600 0.33278773 0.62753394 0.49995879 0.46659574 0.64062871 0.71442803 0.33489626 0.69259287 0.76654835 0.46102883 0.39295273 0.47656572 0.39836670 0.34349704 0.46019547 0.56653991 0.46867667 0.55483344 0.36249411 0.59283514 0.36991642 0.45693138 0.60335714 0.38533904 0.65015985 0.60825701 0.25796233 0.33096523 0.20126828 0.49866770 0.38091628 0.22071979 0.57811492 0.34661702 0.25388439 0.54350256 0.15208312 0.25968943 0.37413433 0.33943722 0.29656087 0.37808683 0.24684521 0.23806513 0.38001047 0.22890841 0.10812784 0.46224907 0.17365549 0.11910750 0.43830676 0.28589754 0.15705087 0.41625081 0.20008547 0.17217804 0.58470692 0.10395013 0.10245397 0.58454306 0.29445754 0.37464798 0.55947019 0.26683824 0.35713517 0.59832927 0.41773161 0.47147003 0.42278036 0.40998308 0.44956614 0.45758655 0.26055319 0.34115724 0.37323200 0.44084156 0.41210163 0.38813866 0.52037964 0.31188909 0.47668018 0.55557499 0.35950748 0.49058758 0.61051411 0.49218890 0.56960524 0.31770492 0.47453385 0.57694725 0.42239766 0.64319381 0.64007037 0.56326339 0.68141765 0.61978708 0.47777047 0.61784352 0.62531270 0.31087534 0.55106410 0.57100440 0.56422608 0.52963838 0.54368462 0.46042476 0.53646199 0.63072009 0.48071904 0.59662418 0.82607302 0.46069708 0.59943696 0.78116474 0.56304566 0.56531818 0.75149382 0.47490386 0.64868730 0.75181115 0.29694538 0.69293139 0.80158874 0.50565499 0.64968443 0.41704200 0.34195495 0.67732518 0.40173782 0.49351227 0.53149027 0.28869766 0.40118956 0.56508808 0.36353847 0.28877192 0.53094418 0.41598547 0.56964572 0.55094389 0.29713927 0.57507093 0.60992509 0.43396055 0.66525315 0.63039537 0.35622261 0.66342830 0.63288083 0.26905510 0.28677625 0.61780835 0.22022254 0.37221493 position of ions in cartesian coordinates (Angst): 6.38618070 10.54575200 4.83658440 7.94520300 7.94240860 4.10394660 4.03932810 9.12099720 3.35568750 19.42126020 12.77147920 7.35291345 16.53675120 11.62130360 7.38356595 17.92164630 15.51294560 7.35157080 8.00416620 9.80612540 4.20976395 4.98554430 10.71518620 3.62181600 10.74798960 10.78969480 5.35056600 13.41545310 9.49695640 5.35621335 11.17821480 8.44818300 7.21780305 18.23991600 11.49568980 6.63775770 19.34907930 14.50400280 6.68058525 19.14369930 8.44174520 6.58038525 17.19907920 6.41195520 5.52497535 17.04145200 7.33172060 8.44576095 8.38237980 10.46803500 2.74277220 9.20326260 10.21177320 5.27390745 5.71983210 11.23235220 2.20773300 3.92512050 11.93742340 4.02558090 18.16263660 11.66052000 4.99181595 18.82601820 9.99917580 6.99893610 19.21886130 14.28856060 5.02344390 20.77778610 15.33096700 6.91543245 11.78858190 9.53131440 5.97550050 10.30491120 9.20390940 8.49809865 14.06030010 11.09666880 5.43741165 17.78505420 7.39832840 6.85397070 18.10071420 7.70678080 9.75239775 18.24771030 5.15924660 4.96447845 6.03804840 9.97335400 5.71374420 6.62159370 11.56229840 5.19925530 7.61653170 10.87005120 2.28124680 7.79068290 7.48268660 5.09155830 8.89682610 7.56173660 3.70267815 7.14195390 7.60020940 3.43362615 3.24383520 9.24498140 2.60483235 3.57322500 8.76613520 4.28846310 4.71152610 8.32501620 3.00128205 5.16534120 11.69413840 1.55925195 3.07361910 11.69086120 4.41686310 11.23943940 11.18940380 4.00257360 10.71405510 11.96658540 6.26597415 14.14410090 8.45560720 6.14974620 13.48698420 9.15173100 3.90829785 10.23471720 7.46464000 6.61262340 12.36304890 7.76277320 7.80569460 9.35667270 9.53360360 8.33362485 10.78522440 9.81175160 9.15771165 14.76566700 11.39210480 4.76557380 14.23601550 11.53894500 6.33596490 19.29581430 12.80140740 8.44895085 20.44252950 12.39574160 7.16655705 18.53530560 12.50625400 4.66313010 16.53192300 11.42008800 8.46339120 15.88915140 10.87369240 6.90637140 16.09385970 12.61440180 7.21078560 17.89872540 16.52146040 6.91045620 17.98310880 15.62329480 8.44568490 16.95954540 15.02987640 7.12355790 19.46061900 15.03622300 4.45418070 20.78794170 16.03177480 7.58482485 19.49053290 8.34084000 5.12932425 20.31975540 8.03475640 7.40268405 15.94470810 5.77395320 6.01784340 16.95264240 7.27076940 4.33157880 15.92832540 8.31970940 8.54468580 16.52831670 5.94278540 8.62606395 18.29775270 8.67921100 9.97879725 18.91186110 7.12445220 9.95142450 18.98642490 5.38110200 4.30164375 18.53425050 4.40445080 5.58322395 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2390 Maximum index for augmentation-charges 1418 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450493E+04 (-0.4421132E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20143.84324215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09591005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01157785 eigenvalues EBANDS = -1102.52998707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.49270320 eV energy without entropy = 1450.48112535 energy(sigma->0) = 1450.48884392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217792E+04 (-0.1142981E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20143.84324215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09591005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06031254 eigenvalues EBANDS = -2320.37106533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.70035964 eV energy without entropy = 232.64004709 energy(sigma->0) = 232.68025545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5975188E+03 (-0.5942329E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20143.84324215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09591005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02197650 eigenvalues EBANDS = -2917.85157798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.81848907 eV energy without entropy = -364.84046556 energy(sigma->0) = -364.82581456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6847049E+02 (-0.6822713E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20143.84324215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09591005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03930486 eigenvalues EBANDS = -2986.33939406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.28897678 eV energy without entropy = -433.32828164 energy(sigma->0) = -433.30207840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1498039E+01 (-0.1495530E+01) number of electron 184.0000108 magnetization augmentation part 8.2881923 magnetization Broyden mixing: rms(total) = 0.42639E+01 rms(broyden)= 0.42614E+01 rms(prec ) = 0.44237E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20143.84324215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09591005 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03962640 eigenvalues EBANDS = -2987.83775435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78701553 eV energy without entropy = -434.82664192 energy(sigma->0) = -434.80022432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585234E+02 (-0.1480430E+02) number of electron 184.0000091 magnetization augmentation part 6.3916377 magnetization Broyden mixing: rms(total) = 0.20814E+01 rms(broyden)= 0.20806E+01 rms(prec ) = 0.21197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20572.21938391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.36518528 PAW double counting = 10128.60724408 -9983.11885241 entropy T*S EENTRO = 0.05157633 eigenvalues EBANDS = -2533.77063984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93467253 eV energy without entropy = -388.98624886 energy(sigma->0) = -388.95186464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3433916E+01 (-0.1341592E+01) number of electron 184.0000091 magnetization augmentation part 6.1010261 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 1.2866 1.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20714.92794157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.53458835 PAW double counting = 15029.81557099 -14885.04804615 entropy T*S EENTRO = 0.03468262 eigenvalues EBANDS = -2395.05980878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50075660 eV energy without entropy = -385.53543922 energy(sigma->0) = -385.51231747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1457195E+01 (-0.2285983E+00) number of electron 184.0000093 magnetization augmentation part 6.1963250 magnetization Broyden mixing: rms(total) = 0.43483E+00 rms(broyden)= 0.43475E+00 rms(prec ) = 0.45402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.2608 1.0717 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20788.55758916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.51058957 PAW double counting = 17253.31324901 -17108.75889784 entropy T*S EENTRO = 0.04370182 eigenvalues EBANDS = -2323.74481271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04356139 eV energy without entropy = -384.08726321 energy(sigma->0) = -384.05812866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5402734E+00 (-0.1377280E+00) number of electron 184.0000092 magnetization augmentation part 6.1692944 magnetization Broyden mixing: rms(total) = 0.14146E+00 rms(broyden)= 0.14128E+00 rms(prec ) = 0.16095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 2.2756 1.1235 0.9288 0.9288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20870.68985483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64700453 PAW double counting = 18933.30585162 -18789.05775120 entropy T*S EENTRO = 0.03778629 eigenvalues EBANDS = -2244.89652237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50328803 eV energy without entropy = -383.54107432 energy(sigma->0) = -383.51588346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6730200E-01 (-0.4859716E-01) number of electron 184.0000092 magnetization augmentation part 6.1623832 magnetization Broyden mixing: rms(total) = 0.13034E+00 rms(broyden)= 0.13002E+00 rms(prec ) = 0.14854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 2.3191 1.0612 1.0612 0.6946 0.6946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20887.93034982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08447095 PAW double counting = 18995.46928717 -18851.19203128 entropy T*S EENTRO = 0.05511432 eigenvalues EBANDS = -2228.07267532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43598604 eV energy without entropy = -383.49110036 energy(sigma->0) = -383.45435748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2949963E-01 (-0.3171163E-01) number of electron 184.0000092 magnetization augmentation part 6.1569195 magnetization Broyden mixing: rms(total) = 0.96003E-01 rms(broyden)= 0.95704E-01 rms(prec ) = 0.11388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1579 2.2679 1.3075 1.0530 1.0530 0.8858 0.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20895.71382498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29153423 PAW double counting = 19038.15666956 -18893.86694566 entropy T*S EENTRO = 0.05001130 eigenvalues EBANDS = -2220.47412880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40648641 eV energy without entropy = -383.45649771 energy(sigma->0) = -383.42315684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6015837E-02 (-0.6714838E-02) number of electron 184.0000093 magnetization augmentation part 6.1592309 magnetization Broyden mixing: rms(total) = 0.10374E+00 rms(broyden)= 0.10346E+00 rms(prec ) = 0.11745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 2.1726 1.6813 1.0547 1.0547 0.6760 0.6760 0.3259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20910.76237055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51926775 PAW double counting = 19028.33898705 -18883.99233867 entropy T*S EENTRO = 0.04751855 eigenvalues EBANDS = -2205.70173264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40047057 eV energy without entropy = -383.44798912 energy(sigma->0) = -383.41631009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3454748E-01 (-0.3006591E-02) number of electron 184.0000092 magnetization augmentation part 6.1567489 magnetization Broyden mixing: rms(total) = 0.57585E-01 rms(broyden)= 0.57454E-01 rms(prec ) = 0.70654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0794 2.0747 2.0747 1.0784 1.0784 0.6675 0.6675 0.6074 0.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20918.90666968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66467600 PAW double counting = 19014.64165632 -18870.27483535 entropy T*S EENTRO = 0.05325288 eigenvalues EBANDS = -2197.69420121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36592310 eV energy without entropy = -383.41917598 energy(sigma->0) = -383.38367406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9706882E-02 (-0.2040964E-02) number of electron 184.0000092 magnetization augmentation part 6.1530946 magnetization Broyden mixing: rms(total) = 0.30678E-01 rms(broyden)= 0.30595E-01 rms(prec ) = 0.43127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 2.5266 2.5266 1.1289 1.1289 0.9655 0.6291 0.6291 0.6563 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20930.69593076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85561053 PAW double counting = 19001.31506303 -18856.91979288 entropy T*S EENTRO = 0.04923067 eigenvalues EBANDS = -2186.11059475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35621621 eV energy without entropy = -383.40544688 energy(sigma->0) = -383.37262644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4608725E-02 (-0.1901203E-02) number of electron 184.0000092 magnetization augmentation part 6.1511757 magnetization Broyden mixing: rms(total) = 0.26324E-01 rms(broyden)= 0.26253E-01 rms(prec ) = 0.34002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 2.7369 2.7369 1.1053 1.1053 0.9832 0.7498 0.7498 0.6056 0.6056 0.3652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20949.86267394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14606269 PAW double counting = 18984.83670308 -18840.40313805 entropy T*S EENTRO = 0.04963962 eigenvalues EBANDS = -2167.26839884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35160749 eV energy without entropy = -383.40124711 energy(sigma->0) = -383.36815403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3567051E-02 (-0.1171667E-02) number of electron 184.0000092 magnetization augmentation part 6.1507451 magnetization Broyden mixing: rms(total) = 0.29418E-01 rms(broyden)= 0.29335E-01 rms(prec ) = 0.34925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 3.2184 2.5432 1.0876 1.0876 0.9737 0.8944 0.8944 0.5885 0.5885 0.3630 0.4599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20957.67363364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23354645 PAW double counting = 18969.09090082 -18824.64625612 entropy T*S EENTRO = 0.05005924 eigenvalues EBANDS = -2159.55998923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35517454 eV energy without entropy = -383.40523378 energy(sigma->0) = -383.37186095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3734749E-02 (-0.2227169E-03) number of electron 184.0000092 magnetization augmentation part 6.1496854 magnetization Broyden mixing: rms(total) = 0.12101E-01 rms(broyden)= 0.12006E-01 rms(prec ) = 0.17598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2017 3.6162 2.4892 1.2473 1.2473 1.1520 0.8784 0.8784 0.8701 0.5891 0.5891 0.3637 0.4999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20963.43600723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29080486 PAW double counting = 18958.63774514 -18814.18752842 entropy T*S EENTRO = 0.04954030 eigenvalues EBANDS = -2153.86366187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35890929 eV energy without entropy = -383.40844958 energy(sigma->0) = -383.37542272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1185548E-01 (-0.3084385E-03) number of electron 184.0000092 magnetization augmentation part 6.1490630 magnetization Broyden mixing: rms(total) = 0.10607E-01 rms(broyden)= 0.10590E-01 rms(prec ) = 0.13766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2529 4.1276 2.4549 2.0366 0.8929 0.8929 1.0974 1.0974 0.9604 0.5840 0.5840 0.6554 0.3641 0.5406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20971.84421247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35237388 PAW double counting = 18948.46318109 -18804.01097129 entropy T*S EENTRO = 0.05002013 eigenvalues EBANDS = -2145.53135404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37076476 eV energy without entropy = -383.42078489 energy(sigma->0) = -383.38743814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8873585E-02 (-0.1817181E-03) number of electron 184.0000092 magnetization augmentation part 6.1489611 magnetization Broyden mixing: rms(total) = 0.83829E-02 rms(broyden)= 0.83805E-02 rms(prec ) = 0.10146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 4.3009 2.4233 1.9059 1.3433 1.1603 1.1603 0.8816 0.8816 0.8133 0.8133 0.5863 0.5863 0.3640 0.5147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20977.23168094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37836113 PAW double counting = 18941.55469155 -18797.10160221 entropy T*S EENTRO = 0.05012131 eigenvalues EBANDS = -2140.17972713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37963835 eV energy without entropy = -383.42975965 energy(sigma->0) = -383.39634545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6890754E-02 (-0.8749183E-04) number of electron 184.0000092 magnetization augmentation part 6.1498213 magnetization Broyden mixing: rms(total) = 0.55876E-02 rms(broyden)= 0.55589E-02 rms(prec ) = 0.69698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 5.3813 2.5402 2.5402 1.2529 1.2529 1.0637 1.0637 1.0599 0.5868 0.5868 0.7673 0.7673 0.7804 0.3640 0.5084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20979.27582619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37573680 PAW double counting = 18944.89574765 -18800.44131310 entropy T*S EENTRO = 0.05010843 eigenvalues EBANDS = -2138.14118063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38652910 eV energy without entropy = -383.43663753 energy(sigma->0) = -383.40323191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6071264E-02 (-0.3596382E-04) number of electron 184.0000092 magnetization augmentation part 6.1490218 magnetization Broyden mixing: rms(total) = 0.40843E-02 rms(broyden)= 0.40702E-02 rms(prec ) = 0.49226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 6.2207 2.8829 2.4496 1.2465 1.2465 1.1565 1.0399 1.0399 0.8299 0.8299 0.5871 0.5871 0.7659 0.6773 0.3640 0.5158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20982.05393102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38611230 PAW double counting = 18948.07595110 -18803.62186609 entropy T*S EENTRO = 0.04991866 eigenvalues EBANDS = -2135.37898326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39260037 eV energy without entropy = -383.44251902 energy(sigma->0) = -383.40923992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3002880E-02 (-0.1214309E-04) number of electron 184.0000092 magnetization augmentation part 6.1491131 magnetization Broyden mixing: rms(total) = 0.35440E-02 rms(broyden)= 0.35325E-02 rms(prec ) = 0.42256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 6.6693 2.9826 2.4119 1.4337 1.4337 1.4214 1.0428 1.0428 0.8806 0.8806 0.5865 0.5865 0.7726 0.7726 0.3640 0.5306 0.5306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20982.98440246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38400935 PAW double counting = 18948.31174426 -18803.85682876 entropy T*S EENTRO = 0.05024470 eigenvalues EBANDS = -2134.45056829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39560325 eV energy without entropy = -383.44584795 energy(sigma->0) = -383.41235148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3829223E-02 (-0.2029915E-04) number of electron 184.0000092 magnetization augmentation part 6.1491681 magnetization Broyden mixing: rms(total) = 0.19670E-02 rms(broyden)= 0.19620E-02 rms(prec ) = 0.24034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 7.3167 3.5201 2.3645 2.3645 1.1887 1.1887 1.1330 1.1330 1.0305 0.5864 0.5864 0.8729 0.8729 0.7653 0.7653 0.3640 0.5336 0.5510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.42429835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37692431 PAW double counting = 18950.66270861 -18806.20663555 entropy T*S EENTRO = 0.05010136 eigenvalues EBANDS = -2134.00843079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39943247 eV energy without entropy = -383.44953383 energy(sigma->0) = -383.41613292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3334238E-02 (-0.2153470E-04) number of electron 184.0000092 magnetization augmentation part 6.1490436 magnetization Broyden mixing: rms(total) = 0.96649E-03 rms(broyden)= 0.96352E-03 rms(prec ) = 0.12201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 7.6739 3.9981 2.4409 2.4409 1.3108 1.3108 1.2186 1.0425 1.0425 0.5864 0.5864 0.8701 0.8701 0.9318 0.7665 0.7665 0.3640 0.5273 0.5675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.75432607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37116293 PAW double counting = 18954.23970436 -18809.78360246 entropy T*S EENTRO = 0.05005378 eigenvalues EBANDS = -2133.67595719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40276671 eV energy without entropy = -383.45282049 energy(sigma->0) = -383.41945130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9993851E-03 (-0.5385948E-05) number of electron 184.0000092 magnetization augmentation part 6.1488672 magnetization Broyden mixing: rms(total) = 0.12338E-02 rms(broyden)= 0.12305E-02 rms(prec ) = 0.13866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5719 7.9453 4.3365 2.5713 2.5713 1.4496 1.4496 1.0868 1.0868 1.0759 1.0759 1.0568 0.5864 0.5864 0.8135 0.8135 0.7397 0.7397 0.3640 0.5289 0.5597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.84115209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36980935 PAW double counting = 18954.37774448 -18809.92198660 entropy T*S EENTRO = 0.05000713 eigenvalues EBANDS = -2133.58838630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40376609 eV energy without entropy = -383.45377322 energy(sigma->0) = -383.42043513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6682465E-03 (-0.2193303E-05) number of electron 184.0000092 magnetization augmentation part 6.1488872 magnetization Broyden mixing: rms(total) = 0.11075E-02 rms(broyden)= 0.11070E-02 rms(prec ) = 0.12242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6308 8.3201 5.0708 2.6517 2.6517 1.9942 1.1677 1.1677 1.2375 1.2375 1.0563 1.0563 0.5865 0.5865 0.8368 0.8368 0.8730 0.7313 0.7313 0.3640 0.5297 0.5593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.86564972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36833284 PAW double counting = 18953.15455195 -18808.69863244 entropy T*S EENTRO = 0.05004263 eigenvalues EBANDS = -2133.56327754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40443434 eV energy without entropy = -383.45447697 energy(sigma->0) = -383.42111522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3128121E-03 (-0.1662559E-05) number of electron 184.0000092 magnetization augmentation part 6.1489381 magnetization Broyden mixing: rms(total) = 0.50922E-03 rms(broyden)= 0.50770E-03 rms(prec ) = 0.56307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6064 8.2541 5.2726 2.6713 2.6713 1.9772 1.3227 1.3227 1.0755 1.0755 1.1037 1.1037 0.5865 0.5865 0.8518 0.8518 0.9619 0.3640 0.7378 0.7378 0.7220 0.5286 0.5625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.90268602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36816262 PAW double counting = 18952.88840301 -18808.43253789 entropy T*S EENTRO = 0.05007281 eigenvalues EBANDS = -2133.52635961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40474715 eV energy without entropy = -383.45481996 energy(sigma->0) = -383.42143809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8874195E-04 (-0.2970743E-06) number of electron 184.0000092 magnetization augmentation part 6.1489262 magnetization Broyden mixing: rms(total) = 0.30189E-03 rms(broyden)= 0.30137E-03 rms(prec ) = 0.34560E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6249 8.4359 5.4638 2.8823 2.5834 1.8438 1.5249 1.5249 1.1042 1.1042 1.1423 1.1423 0.5865 0.5865 0.8544 0.8544 0.9544 0.9544 0.8683 0.7534 0.7534 0.3640 0.5290 0.5615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.91331020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36833505 PAW double counting = 18952.92801268 -18808.47231259 entropy T*S EENTRO = 0.05006470 eigenvalues EBANDS = -2133.51582348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40483589 eV energy without entropy = -383.45490059 energy(sigma->0) = -383.42152413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8223741E-04 (-0.2811925E-06) number of electron 184.0000092 magnetization augmentation part 6.1489129 magnetization Broyden mixing: rms(total) = 0.20028E-03 rms(broyden)= 0.19934E-03 rms(prec ) = 0.23469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6458 8.4140 5.7730 2.9705 2.6579 2.1439 1.6556 1.6556 1.4089 1.1083 1.1083 0.5865 0.5865 0.9998 0.9998 0.9651 0.9651 0.8411 0.8411 0.8797 0.7418 0.7418 0.3640 0.5290 0.5612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.93121328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36837373 PAW double counting = 18952.83664710 -18808.38101832 entropy T*S EENTRO = 0.05006102 eigenvalues EBANDS = -2133.49796632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40491813 eV energy without entropy = -383.45497915 energy(sigma->0) = -383.42160513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6315654E-04 (-0.1932214E-06) number of electron 184.0000092 magnetization augmentation part 6.1489252 magnetization Broyden mixing: rms(total) = 0.21266E-03 rms(broyden)= 0.21256E-03 rms(prec ) = 0.23433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6787 8.5331 5.9539 3.4987 2.6178 2.2314 2.2314 1.3481 1.3481 1.1526 1.1526 1.1460 1.0741 1.0741 0.5865 0.5865 1.0002 1.0002 0.8460 0.8460 0.3640 0.7458 0.7458 0.7944 0.5290 0.5612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.94432661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36829258 PAW double counting = 18952.66655068 -18808.21092567 entropy T*S EENTRO = 0.05006437 eigenvalues EBANDS = -2133.48483457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40498129 eV energy without entropy = -383.45504565 energy(sigma->0) = -383.42166941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3116926E-04 (-0.1026612E-06) number of electron 184.0000092 magnetization augmentation part 6.1489287 magnetization Broyden mixing: rms(total) = 0.28231E-03 rms(broyden)= 0.28216E-03 rms(prec ) = 0.30921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7319 8.7080 6.3797 4.1492 2.5365 2.5365 2.2629 1.5982 1.5982 1.1500 1.1500 1.2292 1.2292 1.0339 1.0339 0.5865 0.5865 0.3640 0.8467 0.8467 0.8971 0.8593 0.8593 0.7496 0.7496 0.5290 0.5613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.95648128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36839271 PAW double counting = 18952.59631457 -18808.14066090 entropy T*S EENTRO = 0.05006980 eigenvalues EBANDS = -2133.47284529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40501246 eV energy without entropy = -383.45508226 energy(sigma->0) = -383.42170239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1527414E-04 (-0.8618996E-07) number of electron 184.0000092 magnetization augmentation part 6.1489267 magnetization Broyden mixing: rms(total) = 0.12541E-03 rms(broyden)= 0.12495E-03 rms(prec ) = 0.13470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7057 8.7980 6.4231 4.2224 2.6195 2.6195 2.1168 1.5161 1.5161 1.1644 1.1644 1.3077 1.0545 1.0545 0.5865 0.5865 1.1155 0.3640 0.8492 0.8492 0.9423 0.9423 0.9116 0.7472 0.7472 0.7459 0.5290 0.5613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.96189078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36842873 PAW double counting = 18952.62351887 -18808.16782148 entropy T*S EENTRO = 0.05006223 eigenvalues EBANDS = -2133.46752324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40502773 eV energy without entropy = -383.45508996 energy(sigma->0) = -383.42171514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3718464E-05 (-0.2735526E-07) number of electron 184.0000092 magnetization augmentation part 6.1489267 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.90849234 -Hartree energ DENC = -20983.96224866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36842446 PAW double counting = 18952.66302098 -18808.20732722 entropy T*S EENTRO = 0.05006094 eigenvalues EBANDS = -2133.46715988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40503145 eV energy without entropy = -383.45509239 energy(sigma->0) = -383.42171843 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5798 2 -57.4171 3 -57.9618 4 -57.6552 5 -57.5581 6 -58.0319 7 -93.0608 8 -93.5160 9 -93.0429 10 -92.7826 11 -92.7593 12 -93.1901 13 -93.5873 14 -93.1312 15 -92.8120 16 -92.7793 17 -79.3629 18 -79.7047 19 -80.4265 20 -80.2403 21 -79.5442 22 -79.8216 23 -80.5119 24 -80.3041 25 -71.9718 26 -72.2027 27 -72.2444 28 -71.9272 29 -72.1453 30 -72.3091 31 -41.6955 32 -41.6023 33 -43.4065 34 -41.2136 35 -41.1699 36 -41.2733 37 -41.7584 38 -41.7943 39 -41.7293 40 -44.7499 41 -44.6848 42 -39.7439 43 -39.7252 44 -39.7199 45 -39.7671 46 -39.7065 47 -39.7881 48 -42.9033 49 -42.9216 50 -42.9116 51 -42.9941 52 -41.7800 53 -41.6937 54 -43.5684 55 -41.4188 56 -41.3926 57 -41.5325 58 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-11.2876 2.00000 37 -10.5674 2.00000 38 -10.5153 2.00000 39 -10.2566 2.00000 40 -10.1714 2.00000 41 -10.0315 2.00000 42 -9.9184 2.00000 43 -9.8660 2.00000 44 -9.7791 2.00000 45 -9.6663 2.00000 46 -9.6510 2.00000 47 -9.5545 2.00000 48 -9.5397 2.00000 49 -9.4439 2.00000 50 -9.3940 2.00000 51 -9.2976 2.00000 52 -9.2185 2.00000 53 -9.1637 2.00000 54 -9.0953 2.00000 55 -9.0708 2.00000 56 -8.9316 2.00000 57 -8.8212 2.00000 58 -8.7056 2.00000 59 -8.6376 2.00000 60 -8.6355 2.00000 61 -8.4770 2.00000 62 -8.4453 2.00000 63 -8.2204 2.00000 64 -8.1715 2.00000 65 -8.1140 2.00000 66 -8.0651 2.00000 67 -7.9231 2.00000 68 -7.9195 2.00000 69 -7.8691 2.00000 70 -7.7843 2.00000 71 -7.5345 2.00000 72 -7.4619 2.00000 73 -7.4428 2.00000 74 -7.3464 2.00000 75 -7.1992 2.00000 76 -7.1157 2.00000 77 -7.0577 2.00000 78 -7.0322 2.00000 79 -6.8862 2.00000 80 -6.8467 2.00000 81 -6.7867 2.00000 82 -6.7238 2.00000 83 -6.7191 2.00000 84 -6.5583 2.00000 85 -6.1093 2.00000 86 -6.0515 2.00000 87 -5.9438 2.00000 88 -5.8851 2.00001 89 -5.3805 2.05856 90 -5.3738 2.05277 91 -5.3351 1.98963 92 -5.3056 1.89904 93 -0.8345 -0.00000 94 -0.7592 -0.00000 95 -0.3748 -0.00000 96 -0.2995 -0.00000 97 -0.1918 -0.00000 98 -0.1083 -0.00000 99 -0.0440 -0.00000 100 -0.0016 -0.00000 101 0.1539 0.00000 102 0.2562 0.00000 103 0.2866 0.00000 104 0.3458 0.00000 105 0.3882 0.00000 106 0.4103 0.00000 107 0.5252 0.00000 108 0.5437 0.00000 109 0.5698 0.00000 110 0.6199 0.00000 111 0.6605 0.00000 112 0.6746 0.00000 113 0.6813 0.00000 114 0.7086 0.00000 115 0.7525 0.00000 116 0.7857 0.00000 117 0.8097 0.00000 118 0.8233 0.00000 119 0.8450 0.00000 120 0.8622 0.00000 121 0.9141 0.00000 122 0.9212 0.00000 123 0.9439 0.00000 124 1.0568 0.00000 125 1.0736 0.00000 126 1.0854 0.00000 127 1.0967 0.00000 128 1.1219 0.00000 129 1.1670 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.245 -3.068 0.101 0.202 -0.037 0.015 0.031 -0.006 -3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4971.79734 4136.04910 5519.04920 666.24184 -458.08802 1333.72416 Hartree 6939.83607 6272.34720 7771.78004 566.24279 -386.29437 1282.47427 E(xc) -723.91808 -724.26769 -724.04572 0.27692 -0.29911 -0.02365 Local -13902.70060-12397.65641-15258.54347 -1224.83592 822.62056 -2618.19040 n-local -65.27156 -62.87712 -64.65763 -0.21295 -0.28613 -1.57167 augment 10.93544 10.19721 10.07414 -0.35026 1.46013 -0.03370 Kinetic 2746.68935 2742.64290 2722.97647 -7.01166 20.97303 4.14341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8692913 -10.8020781 -10.6042208 0.3507612 0.0861009 0.5224123 in kB -1.7569283 -1.9229827 -1.8877602 0.0624424 0.0153277 0.0929997 external PRESSURE = -1.8558904 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.993E+02 -.310E+02 -.107E+03 -.981E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.586E-04 -.423E-04 0.116E-04 0.583E+02 0.183E+03 0.280E+02 -.580E+02 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-.292E+02 -.576E+02 -.557E+02 0.305E+02 0.645E+02 0.574E+02 -.132E+01 -.684E+01 -.168E+01 -.233E-04 -.746E-04 -.226E-04 -.764E+02 0.574E+02 -.452E+02 0.820E+02 -.615E+02 0.466E+02 -.565E+01 0.413E+01 -.148E+01 -.682E-04 0.556E-04 -.318E-04 -.709E+02 0.119E+02 0.650E+02 0.760E+02 -.104E+02 -.698E+02 -.516E+01 -.154E+01 0.478E+01 0.480E-04 0.430E-04 -.255E-04 -.356E+02 0.836E+02 -.330E+02 0.376E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.131E-04 -.144E-04 0.540E-04 ----------------------------------------------------------------------------------------------- 0.389E+02 -.586E+02 -.319E+02 -.107E-12 -.142E-13 0.320E-12 -.389E+02 0.586E+02 0.319E+02 0.270E-03 -.884E-03 0.140E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38618 10.54575 4.83658 0.006322 -0.000758 0.000221 7.94520 7.94241 4.10395 -0.003471 -0.003274 0.001967 4.03933 9.12100 3.35569 0.000336 -0.002626 -0.000564 19.42126 12.77148 7.35291 0.041101 0.018313 -0.003140 16.53675 11.62130 7.38357 0.059522 -0.019929 0.091062 17.92165 15.51295 7.35157 0.002614 0.002741 -0.001054 8.00417 9.80613 4.20976 -0.003620 -0.004602 -0.007410 4.98554 10.71519 3.62182 0.000813 -0.003719 -0.001917 10.74799 10.78969 5.35057 -0.021568 0.008886 -0.003682 13.41545 9.49696 5.35621 -0.004682 -0.000742 -0.021437 11.17821 8.44818 7.21780 -0.007214 -0.022217 0.005655 18.23992 11.49569 6.63776 0.053900 0.005916 0.022486 19.34908 14.50400 6.68059 0.002885 0.007255 -0.004618 19.14370 8.44175 6.58039 0.022158 -0.007116 0.017952 17.19908 6.41196 5.52498 -0.025145 0.050919 0.015475 17.04145 7.33172 8.44576 0.067467 0.004162 0.118521 8.38238 10.46803 2.74277 -0.001165 -0.010818 -0.007063 9.20326 10.21177 5.27391 0.000138 0.004244 0.003254 5.71983 11.23235 2.20773 -0.000364 0.004029 -0.003444 3.92512 11.93742 4.02558 -0.001574 -0.003546 0.006741 18.16264 11.66052 4.99182 -0.028665 0.008070 0.026966 18.82602 9.99918 6.99894 0.006064 0.016726 -0.005285 19.21886 14.28856 5.02344 0.001141 0.000086 -0.001110 20.77779 15.33097 6.91543 0.003633 0.005913 -0.004037 11.78858 9.53131 5.97550 -0.022897 -0.012305 0.002236 10.30491 9.20391 8.49810 -0.003333 0.000694 0.004920 14.06030 11.09667 5.43741 -0.127111 0.018206 -0.086064 17.78505 7.39833 6.85397 -0.008562 -0.025445 -0.076483 18.10071 7.70678 9.75240 0.000385 0.001077 -0.020763 18.24771 5.15925 4.96448 -0.002832 -0.011142 -0.008551 6.03805 9.97335 5.71374 -0.000475 0.001578 -0.002541 6.62159 11.56230 5.19926 0.001827 0.002177 -0.004073 7.61653 10.87005 2.28125 0.002720 -0.000476 -0.002983 7.79068 7.48269 5.09156 -0.002908 -0.005450 0.002465 8.89683 7.56174 3.70268 -0.000389 -0.002560 0.000565 7.14195 7.60021 3.43363 -0.001045 0.002627 0.000074 3.24384 9.24498 2.60483 0.001218 0.002274 0.000331 3.57322 8.76614 4.28846 -0.000482 0.002061 -0.000807 4.71153 8.32502 3.00128 -0.002030 -0.004429 -0.000461 5.16534 11.69414 1.55925 -0.005819 0.002506 0.000033 3.07362 11.69086 4.41686 -0.000665 -0.007371 0.003730 11.23944 11.18940 4.00257 -0.000079 0.000447 -0.000689 10.71406 11.96659 6.26597 0.000974 0.003859 0.006172 14.14410 8.45561 6.14975 -0.002211 0.021672 -0.014549 13.48698 9.15173 3.90830 -0.016957 -0.051480 -0.052327 10.23472 7.46464 6.61262 0.001157 0.000649 0.000940 12.36305 7.76277 7.80569 0.000483 0.001992 -0.003510 9.35667 9.53360 8.33362 -0.007991 0.001067 -0.002421 10.78522 9.81175 9.15771 -0.001153 0.005909 0.004562 14.76567 11.39210 4.76557 0.002014 -0.025248 -0.068544 14.23602 11.53895 6.33596 -0.150967 0.021806 -0.039829 19.29581 12.80141 8.44895 0.005084 -0.000672 -0.001219 20.44253 12.39574 7.16656 0.032419 0.014281 -0.000799 18.53531 12.50625 4.66313 -0.008539 -0.005871 0.003157 16.53192 11.42009 8.46339 0.060515 0.040527 0.071875 15.88915 10.87369 6.90637 0.117626 -0.050428 0.057332 16.09386 12.61440 7.21079 0.018067 0.019705 0.025171 17.89873 16.52146 6.91046 0.001511 -0.000164 0.000302 17.98311 15.62329 8.44568 0.001284 0.002979 0.000167 16.95955 15.02988 7.12356 0.000332 0.002337 0.001027 19.46062 15.03622 4.45418 0.001328 -0.001691 -0.003051 20.78794 16.03177 7.58482 0.001790 0.002078 -0.001265 19.49053 8.34084 5.12932 -0.002998 0.002223 0.000098 20.31976 8.03476 7.40268 0.000008 0.004623 -0.003347 15.94471 5.77395 6.01784 0.006187 0.001461 0.000521 16.95264 7.27077 4.33158 0.004135 -0.006190 0.010233 15.92833 8.31971 8.54469 -0.018858 0.006598 0.001229 16.52832 5.94279 8.62606 -0.003461 -0.004128 -0.009435 18.29775 8.67921 9.97880 -0.011412 -0.037652 -0.014467 18.91186 7.12445 9.95142 -0.037590 0.024918 -0.013889 18.98642 5.38110 4.30164 0.008010 0.002451 -0.014847 18.53425 4.40445 5.58322 0.001063 -0.019991 0.004232 ----------------------------------------------------------------------------------- total drift: -0.030941 -0.014861 0.027164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4050314482 eV energy without entropy= -383.4550923907 energy(sigma->0) = -383.42171843 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.674 1.511 0.017 2.202 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.986 0.239 1.905 11 0.679 0.982 0.235 1.896 12 0.666 0.962 0.337 1.965 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.963 2.235 0.014 3.212 27 0.966 2.236 0.014 3.216 28 0.975 2.196 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.233 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.79 3.03 91.93 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 730.148 User time (sec): 660.166 System time (sec): 69.982 Elapsed time (sec): 731.069 Maximum memory used (kb): 1305288. Average memory used (kb): N/A Minor page faults: 407552 Major page faults: 0 Voluntary context switches: 12405